N-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 606256
• 分子式: C14H19F2N3O3S
• 平均质量: 347.3807664
• 单一同位素质量: 347.11151892
• SMILES: S(=O)(=O)(NCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CNS(=O)(=O)C
• InChI: InChI=1S/C14H19F2N3O3S/c1-23(21,22)17-8-14(20)19-6-2-3-11(9-19)18-10-4-5-12(15)13(16)7-10/h4-5,7,11,17-18H,2-3,6,8-9H2,1H3
• InChIKey: GYICBNGROVODHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.968523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17470145
• LogD (pH = 7.4): -0.16883923
• Log P: -0.16771321
• 摩尔折射率: 82.5906 cm^3
• 极化性: 31.551207 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4